2V1Y

Structure of a phosphoinositide 3-kinase alpha adaptor-binding domain (ABD) in a complex with the iSH2 domain from p85 alpha


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.2M MG(NO3)2, 20% PEG3350 (HAMPTON), 5MM TRIS-HCL PH 7.0 (25C), 5% GLYCEROL AND 5MM FRESH DTT
Crystal Properties
Matthews coefficientSolvent content
2.1843

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.799α = 90
b = 62β = 90
c = 74.654γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDBENT MIRRORMMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9794,0.9393ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.447.6798.30.0513.483.5310926-345
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.421000.23.323.58

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.447.671038552197.70.2360.2330.292RANDOM30.99
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.332.03-2.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.452
r_scangle_it3.344
r_scbond_it1.951
r_mcangle_it1.371
r_angle_refined_deg1.259
r_angle_other_deg0.785
r_mcbond_it0.701
r_symmetry_vdw_other0.279
r_symmetry_hbond_refined0.265
r_nbd_other0.226
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.452
r_scangle_it3.344
r_scbond_it1.951
r_mcangle_it1.371
r_angle_refined_deg1.259
r_angle_other_deg0.785
r_mcbond_it0.701
r_symmetry_vdw_other0.279
r_symmetry_hbond_refined0.265
r_nbd_other0.226
r_symmetry_vdw_refined0.223
r_nbd_refined0.199
r_xyhbond_nbd_refined0.119
r_nbtor_other0.087
r_chiral_restr0.072
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2217
Nucleic Acid Atoms
Solvent Atoms17
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SnBphasing
autoSHARPphasing
REFMACrefinement